(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C32H35F2N5O7S — CID 146372657

IUPAC(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc([C@@H](c2cc(OC(F)F)c3c(c2)nnn3C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C32H35F2N5O7S/c1-19-7-8-20(26(31(2,3)29(40)41)21-15-23-27(38(4)37-36-23)24(16-21)45-30(33)34)14-22(19)17-39-18-32(9-12-44-13-10-32)46-28-25(47(39,42)43)6-5-11-35-28/h5-8,11,14-16,26,30H,9-10,12-13,17-18H2,1-4H3,(H,40,41)/t26-/m0/s1
InChIKeyIVHQPIFDLHSSLK-SANMLTNESA-N
MW671.72 g/mol
LogP4.65
Rot. Bonds8

About (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 146372657) has the molecular formula C32H35F2N5O7S and a molecular weight of 671.72 g/mol. Its IUPAC name is (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID146372657
Molecular FormulaC32H35F2N5O7S
Molecular Weight671.72 g/mol
Exact Mass671.22
IUPAC Name(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCc1ccc([C@@H](c2cc(OC(F)F)c3c(c2)nnn3C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O
InChIInChI=1S/C32H35F2N5O7S/c1-19-7-8-20(26(31(2,3)29(40)41)21-15-23-27(38(4)37-36-23)24(16-21)45-30(33)34)14-22(19)17-39-18-32(9-12-44-13-10-32)46-28-25(47(39,42)43)6-5-11-35-28/h5-8,11,14-16,26,30H,9-10,12-13,17-18H2,1-4H3,(H,40,41)/t26-/m0/s1
InChIKeyIVHQPIFDLHSSLK-SANMLTNESA-N
XLogP4.65
TPSA145.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.72
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 146372657) is (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is Cc1ccc([C@@H](c2cc(OC(F)F)c3c(c2)nnn3C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2ncccc2S1(=O)=O.
What is the InChIKey of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is IVHQPIFDLHSSLK-SANMLTNESA-N. The full InChI is InChI=1S/C32H35F2N5O7S/c1-19-7-8-20(26(31(2,3)29(40)41)21-15-23-27(38(4)37-36-23)24(16-21)45-30(33)34)14-22(19)17-39-18-32(9-12-44-13-10-32)46-28-25(47(39,42)43)6-5-11-35-28/h5-8,11,14-16,26,30H,9-10,12-13,17-18H2,1-4H3,(H,40,41)/t26-/m0/s1.
What are the key properties of (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
(3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 671.72 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-(difluoromethoxy)-1-methylbenzotriazol-5-yl]-3-[3-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146372657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).